tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C34H47N3O7 — CID 167499444

IUPACtert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOCCOCC1CCN(Cc2ccc(COc3cccc4c3CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C4=O)cc2)CC1
InChIInChI=1S/C34H47N3O7/c1-34(2,3)44-31(38)13-12-29(32(35)39)37-21-28-27(33(37)40)6-5-7-30(28)43-23-25-10-8-24(9-11-25)20-36-16-14-26(15-17-36)22-42-19-18-41-4/h5-11,26,29H,12-23H2,1-4H3,(H2,35,39)
InChIKeyUMPXGRWOBVRLNM-UHFFFAOYSA-N
MW609.76 g/mol
LogP4.07
Rot. Bonds15

About tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 167499444) has the molecular formula C34H47N3O7 and a molecular weight of 609.76 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID167499444
Molecular FormulaC34H47N3O7
Molecular Weight609.76 g/mol
Exact Mass609.34
IUPAC Nametert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOCCOCC1CCN(Cc2ccc(COc3cccc4c3CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C4=O)cc2)CC1
InChIInChI=1S/C34H47N3O7/c1-34(2,3)44-31(38)13-12-29(32(35)39)37-21-28-27(33(37)40)6-5-7-30(28)43-23-25-10-8-24(9-11-25)20-36-16-14-26(15-17-36)22-42-19-18-41-4/h5-11,26,29H,12-23H2,1-4H3,(H2,35,39)
InChIKeyUMPXGRWOBVRLNM-UHFFFAOYSA-N
XLogP4.07
TPSA120.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.76
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 167499444) is tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is COCCOCC1CCN(Cc2ccc(COc3cccc4c3CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C4=O)cc2)CC1.
What is the InChIKey of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is UMPXGRWOBVRLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O7/c1-34(2,3)44-31(38)13-12-29(32(35)39)37-21-28-27(33(37)40)6-5-7-30(28)43-23-25-10-8-24(9-11-25)20-36-16-14-26(15-17-36)22-42-19-18-41-4/h5-11,26,29H,12-23H2,1-4H3,(H2,35,39).
What are the key properties of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 609.76 g/mol, XLogP of 4.07, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 167499444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).